1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one

C23H23ClN6OS — CID 146440008

IUPAC1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3nc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C(CC)C1
InChIInChI=1S/C23H23ClN6OS/c1-4-14-12-29(19(31)5-2)8-9-30(14)23-15-10-17(24)21(26-22(15)28-32-23)20-13(3)6-7-18-16(20)11-25-27-18/h5-7,10-11,14H,2,4,8-9,12H2,1,3H3,(H,25,27)
InChIKeyIEBXUKXLSCIOAA-UHFFFAOYSA-N
MW467.00 g/mol
LogP4.81
Rot. Bonds4

About 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one

1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146440008) has the molecular formula C23H23ClN6OS and a molecular weight of 467.00 g/mol. Its IUPAC name is 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146440008
Molecular FormulaC23H23ClN6OS
Molecular Weight467.00 g/mol
Exact Mass466.13
IUPAC Name1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3nc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C(CC)C1
InChIInChI=1S/C23H23ClN6OS/c1-4-14-12-29(19(31)5-2)8-9-30(14)23-15-10-17(24)21(26-22(15)28-32-23)20-13(3)6-7-18-16(20)11-25-27-18/h5-7,10-11,14H,2,4,8-9,12H2,1,3H3,(H,25,27)
InChIKeyIEBXUKXLSCIOAA-UHFFFAOYSA-N
XLogP4.81
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 135148922
1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 135165526
1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175740466
7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione
CID 163378445
1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 138489669
1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134471677
7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[(1-prop-2-enoylazetidin-3-yl)methyl]pyrido[2,3-b]pyrazine-2,3-dione
CID 163378453
1-[3-[2-(5-methyl-1H-indazol-4-yl)-1-benzothiophen-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 135274881
1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167613274
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
1-[4-[6-chloro-2-[dimethylamino(ethyl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146471912
7-chloro-6-(5-methyl-1H-indazol-4-yl)-4-(4-methyl-2-propan-2-yl-3-pyridinyl)-1-[1-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-b]pyrazine-2,3-dione
CID 163378456

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one (CID 146440008) is 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2snc3nc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C(CC)C1.
What is the InChIKey of 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is IEBXUKXLSCIOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6OS/c1-4-14-12-29(19(31)5-2)8-9-30(14)23-15-10-17(24)21(26-22(15)28-32-23)20-13(3)6-7-18-16(20)11-25-27-18/h5-7,10-11,14H,2,4,8-9,12H2,1,3H3,(H,25,27).
What are the key properties of 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 467.00 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146440008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).